trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone

C52H66N6O6 — CID 177459513

IUPACtrans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
SMILESO=C1CCCCCCCNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C52H66N6O6/c59-47-31-19-3-1-5-21-33-53-49(61)43(35-39-23-11-7-12-24-39)57-52(64)46(38-42-29-17-10-18-30-42)56-48(60)32-20-4-2-6-22-34-54-50(62)44(36-40-25-13-8-14-26-40)58-51(63)45(55-47)37-41-27-15-9-16-28-41/h7-18,23-30,43-46H,1-6,19-22,31-38H2,(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H,57,64)(H,58,63)/t43?,44?,45-,46-/m0/s1
InChIKeyYSIJZQGRKJECBO-NVABTVLNSA-N
MW871.14 g/mol
LogP5.82
Rot. Bonds8

About trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone

trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone (PubChem CID 177459513) has the molecular formula C52H66N6O6 and a molecular weight of 871.14 g/mol. Its IUPAC name is trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone.

Molecular Properties

Compound Nametrans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
PubChem CID177459513
Molecular FormulaC52H66N6O6
Molecular Weight871.14 g/mol
Exact Mass870.50
IUPAC Nametrans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
SMILESO=C1CCCCCCCNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C52H66N6O6/c59-47-31-19-3-1-5-21-33-53-49(61)43(35-39-23-11-7-12-24-39)57-52(64)46(38-42-29-17-10-18-30-42)56-48(60)32-20-4-2-6-22-34-54-50(62)44(36-40-25-13-8-14-26-40)58-51(63)45(55-47)37-41-27-15-9-16-28-41/h7-18,23-30,43-46H,1-6,19-22,31-38H2,(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H,57,64)(H,58,63)/t43?,44?,45-,46-/m0/s1
InChIKeyYSIJZQGRKJECBO-NVABTVLNSA-N
XLogP5.82
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 55.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone?
The IUPAC name of trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone (CID 177459513) is trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone.
What is the SMILES notation for trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone?
The canonical SMILES for trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone is O=C1CCCCCCCNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone?
The InChIKey is YSIJZQGRKJECBO-NVABTVLNSA-N. The full InChI is InChI=1S/C52H66N6O6/c59-47-31-19-3-1-5-21-33-53-49(61)43(35-39-23-11-7-12-24-39)57-52(64)46(38-42-29-17-10-18-30-42)56-48(60)32-20-4-2-6-22-34-54-50(62)44(36-40-25-13-8-14-26-40)58-51(63)45(55-47)37-41-27-15-9-16-28-41/h7-18,23-30,43-46H,1-6,19-22,31-38H2,(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H,57,64)(H,58,63)/t43?,44?,45-,46-/m0/s1.
What are the key properties of trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone?
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone has a molecular weight of 871.14 g/mol, XLogP of 5.82, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone is sourced from PubChem (CID 177459513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).